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CAS Number: 94021-39-3
SMILES : CCCCCC(=O)OC(CCCCC)C=C
CHEM :
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00911 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5625
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.73973 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.95E-003 atm-m3/mole (2.99E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.824E-003 atm-m3/mole (4.888E+002 Pa-m3/mole)
VP: 0.00911 mm Hg (source: MPBPVP)
WS: 0.563 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -0.919 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0308
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4358 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2883 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7465
Biowin6 (MITI Non-Linear Model): 0.8696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0348
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.25 Pa (0.00934 mm Hg)
Log Koa (Koawin est ): 6.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-006
Octanol/air (Koa) model: 7.57E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.7E-005
Mackay model : 0.000193
Octanol/air (Koa) model: 6.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.1715 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.195 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00014 (Junge-Pankow, Mackay avg)
6.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2176 L/kg (MCI method)
Log Koc: 3.338 (MCI method)
Koc : 8718 L/kg (Kow method)
Log Koc: 3.940 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.503E-002 L/mol-sec
Kb Half-Life at pH 8: 1.461 years
Kb Half-Life at pH 7: 14.611 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.965 (BCF = 92.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3103 days (HL = 0.4894 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.285 (BCF = 192.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.287 (BAF = 193.6)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 0.00295 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.834 hours
Half-Life from Model Lake : 146.2 hours (6.09 days)
Removal In Wastewater Treatment:
Total removal: 90.39 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 84.48 percent
Total to Air: 5.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 5 1000
Water 21.8 208 1000
Soil 75.7 416 1000
Sediment 0.998 1.87e+003 0
Persistence Time: 232 hr